Summary

IMPPAT Phytochemical identifier: IMPHY014362

Phytochemical name: 7-O-Methyltetrahydroochnaflavone

Synonymous chemical names:
7-o-methyltetrahydroochnaflavone

External chemical identifiers:
CID:21578052, ZINC:ZINC000044308128

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Chemical structure information

SMILES:
COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)O

InChI:
InChI=1S/C31H24O10/c1-38-19-11-22(35)31-24(37)14-26(41-29(31)12-19)16-4-7-20(33)27(8-16)39-18-5-2-15(3-6-18)25-13-23(36)30-21(34)9-17(32)10-28(30)40-25/h2-12,25-26,32-35H,13-14H2,1H3/t25-,26-/m0/s1

InChIKey:
RTASEZGPNDVJDB-UIOOFZCWSA-N

DeepSMILES:
COcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6)Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))))))))))))))O

Functional groups:
cC(C)=O, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc(Oc3cccc(C4CC(=O)c5ccccc5O4)c3)cc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCC(C4CC(O)C5CCCCC5O4)C3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCC(C4CC(C)C5CCCCC5C4)C3)CC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 0.989

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Chemical structure download